ChemSpider 2D Image | Butyl {3-[2-(diethylamino)ethyl]-2-imino-2,3-dihydro-1H-benzimidazol-1-yl}acetate | C19H30N4O2

Butyl {3-[2-(diethylamino)ethyl]-2-imino-2,3-dihydro-1H-benzimidazol-1-yl}acetate

  • Molecular FormulaC19H30N4O2
  • Average mass346.467 Da
  • Monoisotopic mass346.236877 Da
  • ChemSpider ID20075796

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

{3-[2-(Diéthylamino)éthyl]-2-imino-2,3-dihydro-1H-benzimidazol-1-yl}acétate de butyle [French] [ACD/IUPAC Name]
1H-Benzimidazole-1-acetic acid, 3-[2-(diethylamino)ethyl]-2,3-dihydro-2-imino-, butyl ester [ACD/Index Name]
Butyl {3-[2-(diethylamino)ethyl]-2-imino-2,3-dihydro-1H-benzimidazol-1-yl}acetate [ACD/IUPAC Name]
Butyl-{3-[2-(diethylamino)ethyl]-2-imino-2,3-dihydro-1H-benzimidazol-1-yl}acetat [German] [ACD/IUPAC Name]
[3-(2-Diethylamino-ethyl)-2-imino-2,3-dihydro-benzoimidazol-1-yl]-acetic acid butyl ester
425399-34-4 [RN]
butyl 2-(3-(2-(diethylamino)ethyl)-2-imino-2,3-dihydro-1H-benzo[d]imidazol-1-yl)acetate
BUTYL 2-[3-(2-DIETHYLAMINOETHYL)-2-IMINOBENZIMIDAZOL-1-YL]ACETATE
butyl 2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]acetate

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 447.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.6±3.0 kJ/mol
    Flash Point: 224.3±31.5 °C
    Index of Refraction: 1.558
    Molar Refractivity: 100.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 3.30
    ACD/LogD (pH 5.5): -1.24
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.64
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 60 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 41.3±7.0 dyne/cm
    Molar Volume: 311.7±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                            
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  3.92
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  443.26  (Adapted Stein & Brown method)
        Melting Pt (deg C):  186.09  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.5E-008  (Modified Grain method)
        Subcooled liquid VP: 7.22E-007 mm Hg (25 deg C, Mod-Grain method)
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  2.932
           log Kow used: 3.92 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  22.279 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.75E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.332E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.92  (KowWin est)
      Log Kaw used:  -10.145  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.065
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6599
       Biowin2 (Non-Linear Model)     :   0.8568
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6173  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5579  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3697
       Biowin6 (MITI Non-Linear Model):   0.1306
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7972
     Ready Biodegradability Prediction:   NO
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  9.63E-005 Pa (7.22E-007 mm Hg)
      Log Koa (Koawin est  ): 14.065
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0312 
           Octanol/air (Koa) model:  28.5 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.53 
           Mackay model           :  0.714 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 312.3350 E-12 cm3/molecule-sec
          Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    24.657 Min
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.622 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.291E+004
          Log Koc:  4.111 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  4.872E-001  L/mol-sec
      Kb Half-Life at pH 8:      16.466  days   
      Kb Half-Life at pH 7:     164.658  days   
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.317 (BCF = 207.5)
           log Kow used: 3.92 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.75E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.228E+008  hours   (2.595E+007 days)
        Half-Life from Model Lake : 6.794E+009  hours   (2.831E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:              26.55  percent
        Total biodegradation:        0.29  percent
        Total sludge adsorption:    26.26  percent
        Total to Air:                0.00  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       3.21e-005       0.822        1000       
       Water     11.1            900          1000       
       Soil      86.8            1.8e+003     1000       
       Sediment  2.16            8.1e+003     0          
         Persistence Time: 1.88e+003 hr
    
    
    
    
                        

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